molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

C58H68F12N2O14S2 — CID 158719581

IUPACmolecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CC1CC2S(N)(=O)=O.C=Cc1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.CCC(C)C(=O)OC1CC2CC1CC2S(N)(=O)=O.CCC(C)c1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.FF
InChIInChI=1S/C19H19F5O3.C17H13F5O3.C12H21NO4S.C10H15NO4S.F2/c1-3-12(2)13-4-5-15-9-16(7-6-14(15)8-13)26-10-17(25)27-11-18(20,21)19(22,23)24;1-2-11-3-4-13-8-14(6-5-12(13)7-11)24-9-15(23)25-10-16(18,19)17(20,21)22;1-3-7(2)12(14)17-10-5-9-4-8(10)6-11(9)18(13,15)16;1-2-10(12)15-8-4-7-3-6(8)5-9(7)16(11,13)14;1-2/h4-9,12H,3,10-11H2,1-2H3;2-8H,1,9-10H2;7-11H,3-6H2,1-2H3,(H2,13,15,16);2,6-9H,1,3-5H2,(H2,11,13,14);
InChIKeyIJSXPMMPIJEZNK-UHFFFAOYSA-N
MW1309.29 g/mol
LogP12.12
Rot. Bonds20

About molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (PubChem CID 158719581) has the molecular formula C58H68F12N2O14S2 and a molecular weight of 1309.29 g/mol. Its IUPAC name is molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.

Molecular Properties

Compound Namemolecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
PubChem CID158719581
Molecular FormulaC58H68F12N2O14S2
Molecular Weight1309.29 g/mol
Exact Mass1308.39
IUPAC Namemolecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CC1CC2S(N)(=O)=O.C=Cc1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.CCC(C)C(=O)OC1CC2CC1CC2S(N)(=O)=O.CCC(C)c1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.FF
InChIInChI=1S/C19H19F5O3.C17H13F5O3.C12H21NO4S.C10H15NO4S.F2/c1-3-12(2)13-4-5-15-9-16(7-6-14(15)8-13)26-10-17(25)27-11-18(20,21)19(22,23)24;1-2-11-3-4-13-8-14(6-5-12(13)7-11)24-9-15(23)25-10-16(18,19)17(20,21)22;1-3-7(2)12(14)17-10-5-9-4-8(10)6-11(9)18(13,15)16;1-2-10(12)15-8-4-7-3-6(8)5-9(7)16(11,13)14;1-2/h4-9,12H,3,10-11H2,1-2H3;2-8H,1,9-10H2;7-11H,3-6H2,1-2H3,(H2,13,15,16);2,6-9H,1,3-5H2,(H2,11,13,14);
InChIKeyIJSXPMMPIJEZNK-UHFFFAOYSA-N
XLogP12.12
TPSA243.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.29
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The IUPAC name of molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (CID 158719581) is molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.
What is the SMILES notation for molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The canonical SMILES for molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is C=CC(=O)OC1CC2CC1CC2S(N)(=O)=O.C=Cc1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.CCC(C)C(=O)OC1CC2CC1CC2S(N)(=O)=O.CCC(C)c1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.FF.
What is the InChIKey of molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The InChIKey is IJSXPMMPIJEZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5O3.C17H13F5O3.C12H21NO4S.C10H15NO4S.F2/c1-3-12(2)13-4-5-15-9-16(7-6-14(15)8-13)26-10-17(25)27-11-18(20,21)19(22,23)24;1-2-11-3-4-13-8-14(6-5-12(13)7-11)24-9-15(23)25-10-16(18,19)17(20,21)22;1-3-7(2)12(14)17-10-5-9-4-8(10)6-11(9)18(13,15)16;1-2-10(12)15-8-4-7-3-6(8)5-9(7)16(11,13)14;1-2/h4-9,12H,3,10-11H2,1-2H3;2-8H,1,9-10H2;7-11H,3-6H2,1-2H3,(H2,13,15,16);2,6-9H,1,3-5H2,(H2,11,13,14);.
What are the key properties of molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate has a molecular weight of 1309.29 g/mol, XLogP of 12.12, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is sourced from PubChem (CID 158719581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).